Citing Articles For: Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

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Articles Citing

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

Boosting 2D Black Phosphorus Ambient Stability: Noncovalent Functionalization Using Viologen Molecules

Multiscale phase-field simulation framework for spinodal decomposition behavior in composite carbide ceramics

Diffusion Characteristics of Ru and Oxygen Vacancies in Ta2O5 for Resistive Random Access Memory Devices: A Density Functional Theory Investigation

Interstitial Atoms and the Frustrated and Allowed Structural Transitions Principle: Tunability in the Electronic Structure of AuCu3‐type Frameworks in Dy4T1−xGa12 (T = Ag, Ir)

Machine Learning Transition State Geometries and Applications in Reaction Property Prediction

Atomic-scale investigation of B′, Q′ and Q phases in Al-Mg-Si-(Cu) alloys: structural, mechanical and electronic properties via HAADF-STEM and first-principles calculations

Electrocatalytic Redox Behavior of Endosulfan on Carbon-Based Sensors: An Experimental and Theoretical Study

Active learning of molecular data for task-specific objectives

The electron localization function and the chemical interpretation of Fermi orbital descriptors in Fermi–Löwdin self-interaction correction calculations

Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [CH3S4Fe2IIIS2H]−

Vacancy enhanced Li, Na, and K clustering on graphene

Simulated annealing, spin-coating, and poling: in silico fabrication of ferroelectric polyvinylidene fluoride polymers on graphene as a model of a low-energy-consumption switching device

The vertical Li+ deposition by gradient lithiophilic framework with layered filtration on separator for stable lithium metal anodes

New insights into the effects of atomic-scale disordered structures in hard carbon anodes on Na diffusion behaviors: A DFT study

Ultrathin borophene based biosensor for early detection of alzheimer's disease and pancreatic cancer biomarkers: Acumen from DFT

Exploring contaminants and analyte adsorption on functionalized porous silicon: Insights from a combined theoretical and experimental approach

Rational design of MoS2/MoSe2 lateral heterostructure with optimal component ratio used for high-efficient photocatalytic overall water splitting

Exploiting III-nitride surface polarity to facilitate the controllable formation of Janus MoSSe architectures

Theoretical insights into the interface engineering of β-Ga2O3 devices with ferroelectric HfO2 gate dielectric: Impact of polarization direction

Modeling of Hydrogen Atom Adsorption and Diffusion in Ti3Sb Intermetallic Crystal with A15 Cubic Structure

First-Principles study on the effect of 3d transition metal atom doping on Cl adsorption on α-Fe(100) surface

Engineering the surface of WS2 nanosheets by Con clusters to improve the adsorption of C4F7N decomposition gas molecules: A DFT study

A novel MoS2/Pd5 nanocluster heterojunction system with improved surface reactivity for efficient gas sensing: A DFT study

Engineering the structure of MoSe2 monolayers by Irn (n = 1–3) clusters for enhancing the detection of nicotine and trimethylamine molecules: a theoretical study

Electronic structures and EDA-NOCV and absorption spectra analysis of Schiff base and pyridine derivatives mixed ligands in transition metal complexes

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